REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3o38_1_C DATA FIRST_RESID 1 DATA SEQUENCE MNLSEAPKEI DGHGLLKGKV VLVTAAAGTG IGSTTARRAL LEGADVVISD DATA SEQUENCE YHERRLGETR DQLADLGLGR VEAVVCDVTS TEAVDALITQ TVEKAGRLDV DATA SEQUENCE LVNNAGLGGQ TPVVDMTDEE WDRVLNVTLT SVMRATRAAL RYFRGVDHGG DATA SEQUENCE VIVNNASVLG WRAQHSQSHY AAAKAGVMAL TRCSAIEAVE FGVRINAVSP DATA SEQUENCE SIXXXXXXXX XXXXXXXXXX XXXEAFGRAA EPWEVAATIA FLASDYSSYM DATA SEQUENCE TGEVVSVSSQ RA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.263 176.300 -0.061 0.000 1.140 1 M CA 0.000 55.272 55.300 -0.047 0.000 0.988 1 M CB 0.000 32.568 32.600 -0.054 0.000 1.302 2 N N 5.048 123.706 118.700 -0.071 0.000 2.519 2 N HA 0.458 5.198 4.740 -0.000 0.000 0.286 2 N C -0.435 175.000 175.510 -0.125 0.000 1.079 2 N CA -0.444 52.557 53.050 -0.082 0.000 0.878 2 N CB 1.117 39.576 38.487 -0.046 0.000 1.375 2 N HN 0.904 nan 8.380 nan 0.000 0.514 3 L N 1.541 122.637 121.223 -0.213 0.000 2.465 3 L HA -0.033 4.307 4.340 -0.000 0.000 0.224 3 L C 1.935 178.683 176.870 -0.202 0.000 1.145 3 L CA 0.925 55.525 54.840 -0.399 0.000 0.834 3 L CB -0.218 41.316 42.059 -0.875 0.000 0.944 3 L HN 0.599 nan 8.230 nan 0.000 0.451 4 S N -1.589 114.071 115.700 -0.067 0.000 2.562 4 S HA 0.007 4.477 4.470 -0.000 0.000 0.221 4 S C 0.650 175.264 174.600 0.023 0.000 0.975 4 S CA -0.215 57.998 58.200 0.021 0.000 0.918 4 S CB -0.213 63.003 63.200 0.027 0.000 0.772 4 S HN 0.398 nan 8.310 nan 0.000 0.531 5 E N 1.677 121.877 120.200 -0.000 0.000 2.313 5 E HA 0.537 4.886 4.350 -0.000 0.000 0.276 5 E C -0.364 176.263 176.600 0.044 0.000 1.031 5 E CA -0.360 56.051 56.400 0.020 0.000 0.857 5 E CB 1.142 30.848 29.700 0.009 0.000 1.040 5 E HN 0.437 nan 8.360 nan 0.000 0.408 6 A N 5.316 128.176 122.820 0.066 0.000 2.484 6 A HA 0.196 4.516 4.320 -0.000 0.000 0.268 6 A C -1.889 175.785 177.584 0.149 0.000 1.114 6 A CA -1.056 51.042 52.037 0.103 0.000 0.780 6 A CB -0.440 18.620 19.000 0.099 0.000 1.061 6 A HN 0.369 nan 8.150 nan 0.000 0.505 7 P HA 0.489 nan 4.420 nan 0.000 0.276 7 P C -0.099 177.432 177.300 0.385 0.000 1.244 7 P CA -0.470 62.801 63.100 0.285 0.000 0.801 7 P CB 0.612 32.532 31.700 0.366 0.000 1.006 8 K N 1.090 121.591 120.400 0.168 0.000 2.298 8 K HA 0.111 4.431 4.320 -0.000 0.000 0.280 8 K C 0.381 176.717 176.600 -0.440 0.000 1.032 8 K CA -0.480 55.784 56.287 -0.038 0.000 0.958 8 K CB -0.387 32.067 32.500 -0.078 0.000 0.978 8 K HN 0.689 nan 8.250 nan 0.000 0.472 9 E N 2.053 121.712 120.200 -0.901 0.000 2.558 9 E HA 0.042 4.392 4.350 -0.000 0.000 0.255 9 E C 0.419 176.429 176.600 -0.983 0.000 0.968 9 E CA -0.046 55.318 56.400 -1.725 0.000 0.939 9 E CB -0.045 29.061 29.700 -0.989 0.000 0.921 9 E HN 0.564 nan 8.360 nan 0.000 0.477 10 I N 1.264 121.206 120.570 -1.046 0.000 2.720 10 I HA 0.208 4.378 4.170 -0.000 0.000 0.287 10 I C 0.112 176.105 176.117 -0.207 0.000 1.090 10 I CA -0.993 60.075 61.300 -0.387 0.000 1.384 10 I CB 0.683 38.596 38.000 -0.145 0.000 1.420 10 I HN 0.333 nan 8.210 nan 0.000 0.575 11 D N 3.411 123.751 120.400 -0.100 0.000 2.362 11 D HA 0.215 4.854 4.640 -0.000 0.000 0.238 11 D C 0.431 176.671 176.300 -0.099 0.000 1.212 11 D CA 0.206 54.126 54.000 -0.132 0.000 0.902 11 D CB 0.682 41.358 40.800 -0.208 0.000 1.180 11 D HN 0.852 nan 8.370 nan 0.000 0.445 12 G N -0.791 107.932 108.800 -0.129 0.000 2.544 12 G HA2 0.159 4.119 3.960 -0.000 0.000 0.242 12 G HA3 0.159 4.119 3.960 -0.000 0.000 0.242 12 G C -0.301 174.440 174.900 -0.266 0.000 1.247 12 G CA -0.112 44.947 45.100 -0.068 0.000 0.840 12 G HN 0.541 nan 8.290 nan 0.000 0.578 13 H N -0.700 118.378 119.070 0.014 0.000 2.665 13 H HA 0.331 4.887 4.556 -0.000 0.000 0.248 13 H C 1.436 176.793 175.328 0.048 0.000 1.175 13 H CA 0.081 56.142 56.048 0.022 0.000 0.952 13 H CB 0.697 30.463 29.762 0.007 0.000 1.883 13 H HN 0.953 nan 8.280 nan 0.000 0.623 14 G N 1.154 110.014 108.800 0.100 0.000 2.203 14 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.263 14 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.263 14 G C 1.069 176.046 174.900 0.127 0.000 1.012 14 G CA 0.711 45.867 45.100 0.094 0.000 0.749 14 G HN 0.477 nan 8.290 nan 0.000 0.512 15 L N -1.458 119.856 121.223 0.152 0.000 2.201 15 L HA 0.129 4.469 4.340 -0.000 0.000 0.212 15 L C 2.096 179.048 176.870 0.136 0.000 1.105 15 L CA 1.101 56.051 54.840 0.182 0.000 0.775 15 L CB -0.144 42.025 42.059 0.183 0.000 0.913 15 L HN 0.364 nan 8.230 nan 0.000 0.440 16 L N -0.228 121.056 121.223 0.101 0.000 3.202 16 L HA 0.189 4.529 4.340 -0.000 0.000 0.278 16 L C 0.762 177.666 176.870 0.058 0.000 1.268 16 L CA -0.431 54.455 54.840 0.077 0.000 1.034 16 L CB 0.078 42.180 42.059 0.072 0.000 1.407 16 L HN -0.066 nan 8.230 nan 0.000 0.581 17 K N 0.951 121.386 120.400 0.058 0.000 2.437 17 K HA 0.380 4.700 4.320 -0.000 0.000 0.277 17 K C 1.295 177.914 176.600 0.031 0.000 1.073 17 K CA 0.653 56.965 56.287 0.041 0.000 1.105 17 K CB -0.614 31.910 32.500 0.041 0.000 0.881 17 K HN 0.597 nan 8.250 nan 0.000 0.475 18 G N 0.992 109.807 108.800 0.024 0.000 2.176 18 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.253 18 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.253 18 G C 0.245 175.153 174.900 0.014 0.000 0.979 18 G CA 0.296 45.405 45.100 0.015 0.000 0.641 18 G HN 0.682 nan 8.290 nan 0.000 0.530 19 K N 0.316 120.732 120.400 0.026 0.000 2.118 19 K HA 0.615 4.935 4.320 -0.000 0.000 0.264 19 K C 0.262 176.883 176.600 0.034 0.000 1.000 19 K CA -0.622 55.685 56.287 0.034 0.000 0.929 19 K CB 2.096 34.627 32.500 0.051 0.000 1.021 19 K HN 0.097 nan 8.250 nan 0.000 0.463 20 V N 2.831 122.770 119.914 0.041 0.000 2.364 20 V HA 0.172 4.292 4.120 -0.000 0.000 0.272 20 V C -0.199 175.925 176.094 0.050 0.000 1.036 20 V CA -0.761 61.559 62.300 0.033 0.000 0.880 20 V CB 1.359 33.191 31.823 0.016 0.000 0.991 20 V HN 0.351 nan 8.190 nan 0.000 0.460 21 V N 6.759 126.696 119.914 0.038 0.000 2.357 21 V HA 0.433 4.553 4.120 -0.000 0.000 0.284 21 V C -0.313 175.796 176.094 0.025 0.000 1.018 21 V CA -0.624 61.703 62.300 0.045 0.000 0.841 21 V CB 1.601 33.452 31.823 0.048 0.000 0.991 21 V HN 0.668 nan 8.190 nan 0.000 0.437 22 L N 7.204 128.441 121.223 0.023 0.000 2.282 22 L HA 0.756 5.096 4.340 -0.000 0.000 0.288 22 L C -0.521 176.360 176.870 0.018 0.000 1.033 22 L CA 0.160 55.003 54.840 0.005 0.000 0.807 22 L CB 1.631 43.679 42.059 -0.018 0.000 1.209 22 L HN 0.442 nan 8.230 nan 0.000 0.423 23 V N 3.812 123.734 119.914 0.014 0.000 2.483 23 V HA 0.527 4.647 4.120 -0.000 0.000 0.297 23 V C 0.273 176.376 176.094 0.014 0.000 1.027 23 V CA -0.340 61.971 62.300 0.019 0.000 0.855 23 V CB 1.675 33.513 31.823 0.023 0.000 0.995 23 V HN 0.913 nan 8.190 nan 0.000 0.424 24 T N 1.338 115.902 114.554 0.017 0.000 2.874 24 T HA 0.621 4.971 4.350 -0.000 0.000 0.281 24 T C 0.773 175.486 174.700 0.021 0.000 0.994 24 T CA 0.154 62.264 62.100 0.018 0.000 1.015 24 T CB 1.476 70.356 68.868 0.019 0.000 1.028 24 T HN 2.245 nan 8.240 nan 0.000 0.523 25 A N -0.009 122.828 122.820 0.027 0.000 2.560 25 A HA 0.043 4.363 4.320 -0.000 0.000 0.299 25 A C 1.128 178.717 177.584 0.008 0.000 1.484 25 A CA 0.690 52.743 52.037 0.027 0.000 0.749 25 A CB -2.017 17.009 19.000 0.044 0.000 1.072 25 A HN 1.969 nan 8.150 nan 0.000 0.426 26 A N -1.038 121.781 122.820 -0.001 0.000 2.535 26 A HA 0.695 5.015 4.320 -0.000 0.000 0.273 26 A C 0.955 178.527 177.584 -0.021 0.000 1.267 26 A CA 1.128 53.162 52.037 -0.005 0.000 0.940 26 A CB -0.283 18.720 19.000 0.004 0.000 1.101 26 A HN 2.335 nan 8.150 nan 0.000 0.521 27 A N -0.496 122.300 122.820 -0.040 0.000 2.388 27 A HA 0.635 4.954 4.320 -0.000 0.000 0.257 27 A C 1.179 178.713 177.584 -0.083 0.000 1.095 27 A CA 0.664 52.663 52.037 -0.064 0.000 0.791 27 A CB -0.182 18.767 19.000 -0.086 0.000 1.029 27 A HN 2.078 nan 8.150 nan 0.000 0.489 28 G N 0.573 109.328 108.800 -0.076 0.000 2.594 28 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.217 28 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.217 28 G C 0.441 175.315 174.900 -0.043 0.000 1.163 28 G CA 0.448 45.500 45.100 -0.080 0.000 1.074 28 G HN 1.357 nan 8.290 nan 0.000 0.589 29 T N 0.946 115.479 114.554 -0.036 0.000 3.130 29 T HA 0.488 4.838 4.350 -0.000 0.000 0.288 29 T C 1.191 175.891 174.700 0.001 0.000 0.936 29 T CA 1.356 63.449 62.100 -0.012 0.000 0.897 29 T CB 0.241 69.101 68.868 -0.013 0.000 1.178 29 T HN 1.280 nan 8.240 nan 0.000 0.543 30 G N 1.148 109.942 108.800 -0.009 0.000 2.489 30 G HA2 0.381 4.341 3.960 -0.000 0.000 0.271 30 G HA3 0.381 4.341 3.960 -0.000 0.000 0.271 30 G C 1.045 175.955 174.900 0.017 0.000 1.427 30 G CA -0.338 44.763 45.100 0.001 0.000 1.057 30 G HN 0.187 nan 8.290 nan 0.000 0.532 31 I N 0.527 121.108 120.570 0.020 0.000 2.394 31 I HA 0.011 4.181 4.170 -0.000 0.000 0.251 31 I C 2.629 178.765 176.117 0.031 0.000 1.136 31 I CA 2.000 63.318 61.300 0.029 0.000 1.425 31 I CB -0.636 37.379 38.000 0.026 0.000 1.079 31 I HN 0.428 nan 8.210 nan 0.000 0.425 32 G N -0.957 107.857 108.800 0.022 0.000 2.421 32 G HA2 -0.315 3.644 3.960 -0.000 0.000 0.216 32 G HA3 -0.315 3.644 3.960 -0.000 0.000 0.216 32 G C 1.752 176.665 174.900 0.021 0.000 1.171 32 G CA 0.966 46.078 45.100 0.021 0.000 0.775 32 G HN 0.465 nan 8.290 nan 0.000 0.543 33 S N -0.090 115.618 115.700 0.014 0.000 2.368 33 S HA -0.123 4.347 4.470 -0.000 0.000 0.225 33 S C 2.512 177.130 174.600 0.030 0.000 1.030 33 S CA 2.245 60.453 58.200 0.013 0.000 0.999 33 S CB -0.672 62.528 63.200 0.001 0.000 0.844 33 S HN 0.360 nan 8.310 nan 0.000 0.459 34 T N 1.262 115.842 114.554 0.044 0.000 2.746 34 T HA -0.078 4.272 4.350 -0.000 0.000 0.267 34 T C 1.876 176.624 174.700 0.080 0.000 1.039 34 T CA 1.923 64.065 62.100 0.071 0.000 1.142 34 T CB -0.840 68.083 68.868 0.091 0.000 0.866 34 T HN 0.503 nan 8.240 nan 0.000 0.444 35 T N 1.728 116.323 114.554 0.068 0.000 2.857 35 T HA 0.082 4.432 4.350 -0.000 0.000 0.266 35 T C 2.405 177.141 174.700 0.059 0.000 1.048 35 T CA 0.948 63.091 62.100 0.071 0.000 1.139 35 T CB -0.430 68.473 68.868 0.059 0.000 0.874 35 T HN 0.422 nan 8.240 nan 0.000 0.455 36 A N 1.838 124.684 122.820 0.044 0.000 1.902 36 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 36 A C 2.282 179.887 177.584 0.035 0.000 1.181 36 A CA 1.789 53.846 52.037 0.034 0.000 0.623 36 A CB -0.580 18.433 19.000 0.022 0.000 0.818 36 A HN 0.420 nan 8.150 nan 0.000 0.443 37 R N -0.650 119.873 120.500 0.037 0.000 2.083 37 R HA -0.213 4.127 4.340 -0.000 0.000 0.237 37 R C 2.389 178.714 176.300 0.042 0.000 1.137 37 R CA 1.926 58.046 56.100 0.033 0.000 0.951 37 R CB -0.248 30.072 30.300 0.032 0.000 0.851 37 R HN 0.400 nan 8.270 nan 0.000 0.434 38 R N 0.783 121.323 120.500 0.066 0.000 2.083 38 R HA -0.079 4.261 4.340 -0.000 0.000 0.237 38 R C 1.972 178.314 176.300 0.069 0.000 1.137 38 R CA 2.102 58.251 56.100 0.081 0.000 0.951 38 R CB -0.946 29.427 30.300 0.122 0.000 0.851 38 R HN 0.349 nan 8.270 nan 0.000 0.434 39 A N 0.517 123.374 122.820 0.063 0.000 1.908 39 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 39 A C 2.352 179.962 177.584 0.043 0.000 1.181 39 A CA 1.795 53.866 52.037 0.056 0.000 0.627 39 A CB -0.710 18.320 19.000 0.050 0.000 0.818 39 A HN 0.381 nan 8.150 nan 0.000 0.445 40 L N -0.777 120.465 121.223 0.032 0.000 2.056 40 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 40 L C 2.515 179.395 176.870 0.017 0.000 1.078 40 L CA 1.026 55.879 54.840 0.021 0.000 0.749 40 L CB -0.508 41.559 42.059 0.013 0.000 0.901 40 L HN 0.365 nan 8.230 nan 0.000 0.433 41 L N -0.543 120.691 121.223 0.018 0.000 2.127 41 L HA -0.184 4.156 4.340 -0.000 0.000 0.211 41 L C 2.068 178.949 176.870 0.018 0.000 1.089 41 L CA 0.854 55.698 54.840 0.006 0.000 0.757 41 L CB -0.452 41.608 42.059 0.003 0.000 0.899 41 L HN 0.272 nan 8.230 nan 0.000 0.434 42 E N 0.115 120.341 120.200 0.043 0.000 2.494 42 E HA 0.056 4.406 4.350 -0.000 0.000 0.193 42 E C 1.488 178.118 176.600 0.050 0.000 1.074 42 E CA 0.722 57.159 56.400 0.061 0.000 0.867 42 E CB 0.239 29.991 29.700 0.086 0.000 0.924 42 E HN 0.490 nan 8.360 nan 0.000 0.502 43 G N 0.700 109.519 108.800 0.032 0.000 2.157 43 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.239 43 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.239 43 G C 0.536 175.452 174.900 0.026 0.000 0.982 43 G CA 0.141 45.257 45.100 0.026 0.000 0.650 43 G HN 0.532 nan 8.290 nan 0.000 0.527 44 A N -0.205 122.634 122.820 0.031 0.000 2.332 44 A HA 0.608 4.928 4.320 -0.000 0.000 0.258 44 A C 0.143 177.740 177.584 0.020 0.000 1.087 44 A CA 0.042 52.097 52.037 0.030 0.000 0.802 44 A CB 0.454 19.477 19.000 0.038 0.000 1.042 44 A HN 0.208 nan 8.150 nan 0.000 0.489 45 D N -0.218 120.192 120.400 0.016 0.000 2.264 45 D HA 0.518 5.158 4.640 -0.000 0.000 0.249 45 D C -0.561 175.746 176.300 0.012 0.000 1.070 45 D CA 0.162 54.168 54.000 0.010 0.000 0.912 45 D CB 1.561 42.364 40.800 0.004 0.000 1.193 45 D HN 0.148 nan 8.370 nan 0.000 0.427 46 V N 1.513 121.431 119.914 0.007 0.000 2.735 46 V HA 0.404 4.523 4.120 -0.000 0.000 0.310 46 V C -0.273 175.820 176.094 -0.002 0.000 1.061 46 V CA -0.832 61.472 62.300 0.007 0.000 0.913 46 V CB 2.319 34.150 31.823 0.012 0.000 1.005 46 V HN 0.247 nan 8.190 nan 0.000 0.428 47 V N 5.560 125.471 119.914 -0.005 0.000 2.448 47 V HA 0.551 4.671 4.120 -0.000 0.000 0.295 47 V C -0.153 175.937 176.094 -0.008 0.000 1.025 47 V CA -0.496 61.796 62.300 -0.013 0.000 0.859 47 V CB 1.601 33.407 31.823 -0.028 0.000 0.988 47 V HN 0.780 nan 8.190 nan 0.000 0.431 48 I N 1.684 122.250 120.570 -0.007 0.000 2.525 48 I HA 0.892 5.062 4.170 -0.000 0.000 0.301 48 I C -0.119 175.995 176.117 -0.006 0.000 0.992 48 I CA -0.139 61.159 61.300 -0.004 0.000 1.162 48 I CB 2.008 40.006 38.000 -0.003 0.000 1.332 48 I HN 0.552 nan 8.210 nan 0.000 0.458 49 S N 2.882 118.581 115.700 -0.002 0.000 2.569 49 S HA 0.604 5.074 4.470 -0.000 0.000 0.280 49 S C -1.312 173.291 174.600 0.006 0.000 1.111 49 S CA -0.369 57.832 58.200 0.002 0.000 0.887 49 S CB 1.758 64.960 63.200 0.002 0.000 1.095 49 S HN 0.971 nan 8.310 nan 0.000 0.476 50 D N -0.117 120.290 120.400 0.012 0.000 2.808 50 D HA 0.115 4.755 4.640 -0.000 0.000 0.294 50 D C -0.754 175.563 176.300 0.028 0.000 1.278 50 D CA -0.266 53.734 54.000 0.000 0.000 0.756 50 D CB 0.504 41.276 40.800 -0.047 0.000 1.271 50 D HN 0.603 nan 8.370 nan 0.000 0.425 51 Y N -0.600 119.697 120.300 -0.006 0.000 2.509 51 Y HA 0.318 4.868 4.550 -0.000 0.000 0.270 51 Y C 1.053 176.897 175.900 -0.094 0.000 1.103 51 Y CA 0.237 58.294 58.100 -0.072 0.000 1.278 51 Y CB -0.104 38.279 38.460 -0.127 0.000 1.087 51 Y HN 0.164 nan 8.280 nan 0.000 0.542 52 H N 2.656 121.405 119.070 -0.536 0.000 3.513 52 H HA 0.112 4.667 4.556 -0.000 0.000 0.253 52 H C 1.406 176.663 175.328 -0.118 0.000 1.514 52 H CA 0.778 56.642 56.048 -0.307 0.000 1.565 52 H CB 0.241 29.774 29.762 -0.381 0.000 1.776 52 H HN 0.777 nan 8.280 nan 0.000 0.562 53 E N 3.160 123.383 120.200 0.038 0.000 2.058 53 E HA -0.285 4.065 4.350 -0.000 0.000 0.194 53 E C 2.484 179.098 176.600 0.023 0.000 0.997 53 E CA 1.925 58.342 56.400 0.030 0.000 0.801 53 E CB -0.451 29.268 29.700 0.032 0.000 0.746 53 E HN 0.728 nan 8.360 nan 0.000 0.450 54 R N 0.405 120.923 120.500 0.031 0.000 2.073 54 R HA 0.092 4.432 4.340 -0.000 0.000 0.229 54 R C 2.404 178.707 176.300 0.004 0.000 1.120 54 R CA 1.776 57.886 56.100 0.018 0.000 0.967 54 R CB -0.885 29.428 30.300 0.022 0.000 0.862 54 R HN 0.549 nan 8.270 nan 0.000 0.436 55 R N -0.236 120.266 120.500 0.003 0.000 2.127 55 R HA -0.066 4.274 4.340 -0.000 0.000 0.238 55 R C 2.270 178.549 176.300 -0.034 0.000 1.134 55 R CA 1.685 57.763 56.100 -0.036 0.000 0.975 55 R CB -0.414 29.828 30.300 -0.097 0.000 0.865 55 R HN 0.397 nan 8.270 nan 0.000 0.447 56 L N 0.062 121.275 121.223 -0.018 0.000 2.005 56 L HA 0.023 4.363 4.340 -0.000 0.000 0.207 56 L C 2.230 179.092 176.870 -0.013 0.000 1.072 56 L CA 2.345 57.174 54.840 -0.017 0.000 0.744 56 L CB -1.114 40.940 42.059 -0.009 0.000 0.895 56 L HN 0.243 nan 8.230 nan 0.000 0.433 57 G N -1.165 107.630 108.800 -0.007 0.000 2.469 57 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.219 57 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.219 57 G C 1.487 176.381 174.900 -0.009 0.000 1.150 57 G CA 1.084 46.180 45.100 -0.006 0.000 0.763 57 G HN 0.480 nan 8.290 nan 0.000 0.561 58 E N 0.537 120.729 120.200 -0.012 0.000 2.051 58 E HA -0.086 4.264 4.350 -0.000 0.000 0.192 58 E C 2.650 179.240 176.600 -0.016 0.000 0.991 58 E CA 1.832 58.224 56.400 -0.014 0.000 0.799 58 E CB -0.736 28.953 29.700 -0.018 0.000 0.748 58 E HN 0.339 nan 8.360 nan 0.000 0.449 59 T N 0.861 115.402 114.554 -0.021 0.000 2.720 59 T HA -0.186 4.164 4.350 -0.000 0.000 0.268 59 T C 1.853 176.546 174.700 -0.012 0.000 1.037 59 T CA 1.387 63.476 62.100 -0.019 0.000 1.144 59 T CB -0.322 68.532 68.868 -0.023 0.000 0.864 59 T HN 0.161 nan 8.240 nan 0.000 0.444 60 R N 1.012 121.506 120.500 -0.011 0.000 2.096 60 R HA -0.170 4.170 4.340 -0.000 0.000 0.240 60 R C 1.868 178.164 176.300 -0.008 0.000 1.139 60 R CA 2.035 58.130 56.100 -0.008 0.000 0.952 60 R CB -0.457 29.838 30.300 -0.008 0.000 0.854 60 R HN 0.354 nan 8.270 nan 0.000 0.436 61 D N 0.319 120.714 120.400 -0.008 0.000 2.117 61 D HA -0.166 4.474 4.640 -0.000 0.000 0.197 61 D C 2.049 178.344 176.300 -0.008 0.000 0.987 61 D CA 1.202 55.197 54.000 -0.008 0.000 0.829 61 D CB -0.253 40.543 40.800 -0.008 0.000 0.961 61 D HN 0.401 nan 8.370 nan 0.000 0.460 62 Q N -0.107 119.687 119.800 -0.009 0.000 2.119 62 Q HA -0.031 4.309 4.340 -0.000 0.000 0.201 62 Q C 2.472 178.468 176.000 -0.007 0.000 0.972 62 Q CA 0.624 56.422 55.803 -0.009 0.000 0.847 62 Q CB -0.004 28.728 28.738 -0.010 0.000 0.903 62 Q HN 0.300 nan 8.270 nan 0.000 0.433 63 L N -0.135 121.084 121.223 -0.006 0.000 2.093 63 L HA -0.127 4.212 4.340 -0.000 0.000 0.208 63 L C 2.458 179.325 176.870 -0.005 0.000 1.085 63 L CA 0.788 55.625 54.840 -0.004 0.000 0.755 63 L CB -0.542 41.517 42.059 -0.001 0.000 0.904 63 L HN 0.198 nan 8.230 nan 0.000 0.435 64 A N -0.182 122.634 122.820 -0.005 0.000 1.978 64 A HA -0.239 4.081 4.320 -0.000 0.000 0.220 64 A C 1.859 179.439 177.584 -0.007 0.000 1.170 64 A CA 1.899 53.933 52.037 -0.006 0.000 0.636 64 A CB -0.484 18.512 19.000 -0.006 0.000 0.810 64 A HN 0.354 nan 8.150 nan 0.000 0.448 65 D N 0.143 120.539 120.400 -0.007 0.000 2.218 65 D HA -0.106 4.534 4.640 -0.000 0.000 0.204 65 D C 1.747 178.041 176.300 -0.010 0.000 0.976 65 D CA 0.798 54.793 54.000 -0.009 0.000 0.853 65 D CB -0.309 40.486 40.800 -0.009 0.000 0.939 65 D HN 0.517 nan 8.370 nan 0.000 0.481 66 L N -0.166 121.051 121.223 -0.010 0.000 2.353 66 L HA -0.047 4.293 4.340 -0.000 0.000 0.220 66 L C 1.609 178.471 176.870 -0.012 0.000 1.133 66 L CA 0.774 55.607 54.840 -0.012 0.000 0.798 66 L CB -0.673 41.378 42.059 -0.012 0.000 0.922 66 L HN 0.112 nan 8.230 nan 0.000 0.445 67 G N -0.085 108.709 108.800 -0.010 0.000 2.221 67 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.265 67 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.265 67 G C 0.371 175.266 174.900 -0.009 0.000 1.041 67 G CA 0.607 45.702 45.100 -0.009 0.000 0.807 67 G HN 0.304 nan 8.290 nan 0.000 0.502 68 L N -0.398 120.820 121.223 -0.008 0.000 2.617 68 L HA 0.713 5.053 4.340 -0.000 0.000 0.193 68 L C 2.007 178.876 176.870 -0.003 0.000 1.655 68 L CA -0.270 54.567 54.840 -0.006 0.000 3.079 68 L CB -0.731 41.325 42.059 -0.006 0.000 2.896 68 L HN 0.225 nan 8.230 nan 0.000 0.876 69 G N -0.405 108.396 108.800 0.000 0.000 2.651 69 G HA2 0.266 4.226 3.960 -0.000 0.000 0.260 69 G HA3 0.266 4.226 3.960 -0.000 0.000 0.260 69 G C -0.401 174.500 174.900 0.000 0.000 1.216 69 G CA -0.572 44.530 45.100 0.002 0.000 0.913 69 G HN 0.218 nan 8.290 nan 0.000 0.535 70 R N -1.273 119.227 120.500 -0.000 0.000 2.590 70 R HA 0.283 4.623 4.340 -0.000 0.000 0.274 70 R C -0.727 175.572 176.300 -0.002 0.000 1.061 70 R CA -0.120 55.979 56.100 -0.002 0.000 1.081 70 R CB 0.960 31.258 30.300 -0.004 0.000 0.984 70 R HN 0.186 nan 8.270 nan 0.000 0.448 71 V N 3.249 123.161 119.914 -0.004 0.000 2.444 71 V HA 0.282 4.402 4.120 -0.000 0.000 0.294 71 V C -0.215 175.875 176.094 -0.007 0.000 1.022 71 V CA -0.793 61.505 62.300 -0.004 0.000 0.850 71 V CB 1.732 33.553 31.823 -0.003 0.000 0.992 71 V HN 0.676 nan 8.190 nan 0.000 0.426 72 E N 2.731 122.926 120.200 -0.009 0.000 2.277 72 E HA 0.836 5.186 4.350 -0.000 0.000 0.266 72 E C -0.485 176.107 176.600 -0.012 0.000 0.901 72 E CA -0.730 55.663 56.400 -0.012 0.000 0.782 72 E CB 2.921 32.610 29.700 -0.018 0.000 1.228 72 E HN 0.775 nan 8.360 nan 0.000 0.424 73 A N 1.157 123.970 122.820 -0.012 0.000 2.365 73 A HA 0.691 5.011 4.320 -0.000 0.000 0.318 73 A C -0.944 176.632 177.584 -0.012 0.000 1.091 73 A CA -0.669 51.361 52.037 -0.011 0.000 0.763 73 A CB 1.211 20.206 19.000 -0.008 0.000 1.248 73 A HN 0.261 nan 8.150 nan 0.000 0.442 74 V N 2.679 122.586 119.914 -0.012 0.000 2.567 74 V HA 0.264 4.384 4.120 -0.000 0.000 0.298 74 V C -0.209 175.883 176.094 -0.003 0.000 1.047 74 V CA -0.658 61.635 62.300 -0.012 0.000 0.880 74 V CB 1.533 33.342 31.823 -0.023 0.000 1.009 74 V HN 0.716 nan 8.190 nan 0.000 0.429 75 V N 3.538 123.454 119.914 0.003 0.000 2.585 75 V HA 0.269 4.389 4.120 -0.000 0.000 0.296 75 V C 0.273 176.379 176.094 0.020 0.000 1.035 75 V CA 0.155 62.465 62.300 0.017 0.000 1.084 75 V CB 1.053 32.888 31.823 0.021 0.000 0.953 75 V HN 1.054 nan 8.190 nan 0.000 0.483 76 C N 5.149 124.472 119.300 0.038 0.000 2.716 76 C HA 0.351 4.811 4.460 -0.000 0.000 0.366 76 C C -0.718 174.313 174.990 0.068 0.000 1.073 76 C CA -1.000 58.039 59.018 0.036 0.000 1.260 76 C CB 0.983 28.734 27.740 0.018 0.000 1.755 76 C HN 0.943 nan 8.230 nan 0.000 0.475 77 D N 3.427 123.854 120.400 0.045 0.000 2.338 77 D HA 0.142 4.782 4.640 -0.000 0.000 0.255 77 D C 1.340 177.644 176.300 0.007 0.000 1.237 77 D CA 0.124 54.137 54.000 0.022 0.000 0.883 77 D CB 1.563 42.343 40.800 -0.034 0.000 1.087 77 D HN 0.732 nan 8.370 nan 0.000 0.485 78 V N 2.109 122.035 119.914 0.020 0.000 3.305 78 V HA -0.070 4.050 4.120 -0.000 0.000 0.269 78 V C 1.645 177.730 176.094 -0.015 0.000 1.157 78 V CA 1.610 63.914 62.300 0.007 0.000 1.157 78 V CB -1.171 30.664 31.823 0.020 0.000 0.772 78 V HN 0.642 nan 8.190 nan 0.000 0.498 79 T N -2.614 111.920 114.554 -0.032 0.000 3.129 79 T HA 0.138 4.488 4.350 -0.000 0.000 0.251 79 T C 0.920 175.600 174.700 -0.032 0.000 1.117 79 T CA 0.720 62.796 62.100 -0.039 0.000 1.034 79 T CB -0.183 68.650 68.868 -0.057 0.000 0.968 79 T HN 0.583 nan 8.240 nan 0.000 0.526 80 S N 0.253 115.936 115.700 -0.027 0.000 2.474 80 S HA 0.378 4.848 4.470 -0.000 0.000 0.321 80 S C 1.161 175.751 174.600 -0.017 0.000 1.080 80 S CA -0.570 57.616 58.200 -0.023 0.000 1.106 80 S CB 1.146 64.332 63.200 -0.024 0.000 0.984 80 S HN 0.263 nan 8.310 nan 0.000 0.464 81 T N 4.365 118.910 114.554 -0.016 0.000 2.720 81 T HA -0.103 4.247 4.350 -0.000 0.000 0.268 81 T C 2.316 177.007 174.700 -0.015 0.000 1.037 81 T CA 2.266 64.357 62.100 -0.014 0.000 1.144 81 T CB -0.637 68.225 68.868 -0.011 0.000 0.864 81 T HN 0.895 nan 8.240 nan 0.000 0.444 82 E N 1.124 121.315 120.200 -0.015 0.000 2.085 82 E HA -0.030 4.320 4.350 -0.000 0.000 0.194 82 E C 2.347 178.937 176.600 -0.017 0.000 0.994 82 E CA 1.677 58.068 56.400 -0.015 0.000 0.801 82 E CB -1.166 28.525 29.700 -0.014 0.000 0.743 82 E HN 0.640 nan 8.360 nan 0.000 0.453 83 A N 0.237 123.048 122.820 -0.015 0.000 1.902 83 A HA 0.034 4.353 4.320 -0.000 0.000 0.217 83 A C 2.735 180.309 177.584 -0.015 0.000 1.181 83 A CA 1.843 53.872 52.037 -0.013 0.000 0.623 83 A CB -0.471 18.524 19.000 -0.009 0.000 0.818 83 A HN 0.471 nan 8.150 nan 0.000 0.443 84 V N 0.510 120.415 119.914 -0.016 0.000 2.358 84 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 84 V C 2.171 178.248 176.094 -0.028 0.000 1.047 84 V CA 2.178 64.467 62.300 -0.018 0.000 1.035 84 V CB -0.877 30.937 31.823 -0.014 0.000 0.658 84 V HN 0.465 nan 8.190 nan 0.000 0.452 85 D N 0.819 121.203 120.400 -0.026 0.000 2.116 85 D HA -0.175 4.465 4.640 -0.000 0.000 0.193 85 D C 2.166 178.442 176.300 -0.041 0.000 0.998 85 D CA 1.862 55.842 54.000 -0.032 0.000 0.836 85 D CB -0.352 40.433 40.800 -0.025 0.000 0.951 85 D HN 0.455 nan 8.370 nan 0.000 0.449 86 A N 0.222 123.021 122.820 -0.034 0.000 2.014 86 A HA -0.065 4.255 4.320 -0.000 0.000 0.218 86 A C 2.075 179.631 177.584 -0.046 0.000 1.163 86 A CA 0.629 52.644 52.037 -0.037 0.000 0.652 86 A CB -0.486 18.498 19.000 -0.026 0.000 0.808 86 A HN 0.241 nan 8.150 nan 0.000 0.449 87 L N -0.049 121.147 121.223 -0.044 0.000 2.017 87 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 87 L C 2.028 178.847 176.870 -0.085 0.000 1.073 87 L CA 1.799 56.608 54.840 -0.051 0.000 0.745 87 L CB -0.430 41.607 42.059 -0.037 0.000 0.894 87 L HN 0.302 nan 8.230 nan 0.000 0.432 88 I N -0.451 120.058 120.570 -0.102 0.000 2.179 88 I HA -0.238 3.932 4.170 -0.000 0.000 0.242 88 I C 2.419 178.417 176.117 -0.199 0.000 1.088 88 I CA 1.708 62.905 61.300 -0.171 0.000 1.357 88 I CB -2.048 35.853 38.000 -0.165 0.000 1.051 88 I HN 0.285 nan 8.210 nan 0.000 0.409 89 T N 0.866 115.341 114.554 -0.132 0.000 2.684 89 T HA -0.240 4.110 4.350 -0.000 0.000 0.267 89 T C 1.906 176.544 174.700 -0.104 0.000 1.036 89 T CA 1.500 63.534 62.100 -0.110 0.000 1.148 89 T CB -0.315 68.515 68.868 -0.064 0.000 0.863 89 T HN 0.411 nan 8.240 nan 0.000 0.436 90 Q N 0.217 119.967 119.800 -0.085 0.000 2.124 90 Q HA -0.076 4.264 4.340 -0.000 0.000 0.202 90 Q C 2.651 178.601 176.000 -0.084 0.000 0.977 90 Q CA 1.398 57.160 55.803 -0.069 0.000 0.850 90 Q CB -0.376 28.332 28.738 -0.050 0.000 0.901 90 Q HN 0.440 nan 8.270 nan 0.000 0.429 91 T N 0.459 114.946 114.554 -0.113 0.000 2.708 91 T HA -0.124 4.226 4.350 -0.000 0.000 0.266 91 T C 1.981 176.590 174.700 -0.152 0.000 1.037 91 T CA 1.295 63.320 62.100 -0.126 0.000 1.146 91 T CB -0.188 68.587 68.868 -0.155 0.000 0.865 91 T HN 0.056 nan 8.240 nan 0.000 0.435 92 V N 1.203 120.986 119.914 -0.218 0.000 2.427 92 V HA -0.127 3.993 4.120 -0.000 0.000 0.248 92 V C 2.439 178.474 176.094 -0.099 0.000 1.051 92 V CA 1.580 63.746 62.300 -0.223 0.000 1.048 92 V CB -0.522 31.084 31.823 -0.361 0.000 0.666 92 V HN 0.529 nan 8.190 nan 0.000 0.456 93 E N -0.177 119.975 120.200 -0.079 0.000 2.047 93 E HA -0.200 4.149 4.350 -0.000 0.000 0.191 93 E C 2.337 178.916 176.600 -0.035 0.000 0.987 93 E CA 1.172 57.546 56.400 -0.043 0.000 0.799 93 E CB -0.077 29.600 29.700 -0.038 0.000 0.752 93 E HN 0.535 nan 8.360 nan 0.000 0.449 94 K N -0.107 120.267 120.400 -0.043 0.000 2.044 94 K HA 0.002 4.322 4.320 -0.000 0.000 0.204 94 K C 1.926 178.509 176.600 -0.029 0.000 1.049 94 K CA 1.095 57.362 56.287 -0.033 0.000 0.945 94 K CB 0.098 32.578 32.500 -0.034 0.000 0.724 94 K HN 0.012 nan 8.250 nan 0.000 0.440 95 A N -0.444 122.353 122.820 -0.038 0.000 2.169 95 A HA 0.279 4.599 4.320 -0.000 0.000 0.210 95 A C 1.440 179.012 177.584 -0.020 0.000 1.168 95 A CA 0.968 52.987 52.037 -0.029 0.000 0.813 95 A CB 0.340 19.319 19.000 -0.035 0.000 0.861 95 A HN 0.410 nan 8.150 nan 0.000 0.481 96 G N -0.622 108.165 108.800 -0.022 0.000 2.238 96 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.217 96 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.217 96 G C 0.251 175.170 174.900 0.032 0.000 0.996 96 G CA 0.436 45.538 45.100 0.004 0.000 0.632 96 G HN 1.377 nan 8.290 nan 0.000 0.503 97 R N -1.696 118.811 120.500 0.011 0.000 2.829 97 R HA 0.684 5.024 4.340 -0.000 0.000 0.283 97 R C -2.331 173.953 176.300 -0.026 0.000 1.013 97 R CA -0.941 55.211 56.100 0.087 0.000 0.848 97 R CB 0.588 30.970 30.300 0.136 0.000 1.291 97 R HN 0.885 nan 8.270 nan 0.000 0.496 98 L N 0.985 122.210 121.223 0.003 0.000 2.385 98 L HA 0.526 4.866 4.340 -0.000 0.000 0.273 98 L C -0.745 176.328 176.870 0.339 0.000 0.990 98 L CA -0.062 54.764 54.840 -0.024 0.000 0.821 98 L CB 2.107 43.928 42.059 -0.398 0.000 1.279 98 L HN 0.829 nan 8.230 nan 0.000 0.412 99 D N 2.776 123.355 120.400 0.297 0.000 2.531 99 D HA 0.209 4.849 4.640 -0.000 0.000 0.263 99 D C -0.499 176.025 176.300 0.374 0.000 1.057 99 D CA 0.773 55.008 54.000 0.392 0.000 0.909 99 D CB 1.315 42.229 40.800 0.190 0.000 1.236 99 D HN 0.275 nan 8.370 nan 0.000 0.494 100 V N 2.255 122.318 119.914 0.248 0.000 2.623 100 V HA 0.325 4.445 4.120 -0.000 0.000 0.304 100 V C -0.926 175.261 176.094 0.155 0.000 1.054 100 V CA -0.910 61.501 62.300 0.185 0.000 0.882 100 V CB 2.679 34.567 31.823 0.108 0.000 1.002 100 V HN -0.008 nan 8.190 nan 0.000 0.424 101 L N 6.411 127.731 121.223 0.161 0.000 2.322 101 L HA 0.794 5.134 4.340 -0.000 0.000 0.281 101 L C -0.635 176.280 176.870 0.075 0.000 1.014 101 L CA -0.050 54.852 54.840 0.104 0.000 0.815 101 L CB 1.880 44.007 42.059 0.113 0.000 1.247 101 L HN 0.445 nan 8.230 nan 0.000 0.421 102 V N 4.841 124.786 119.914 0.052 0.000 2.347 102 V HA 0.443 4.563 4.120 -0.000 0.000 0.280 102 V C -0.180 175.932 176.094 0.030 0.000 1.021 102 V CA -0.687 61.637 62.300 0.041 0.000 0.847 102 V CB 1.032 32.879 31.823 0.040 0.000 0.990 102 V HN 0.726 nan 8.190 nan 0.000 0.444 103 N N 4.685 123.399 118.700 0.024 0.000 2.602 103 N HA 0.235 4.974 4.740 -0.000 0.000 0.238 103 N C 0.630 176.143 175.510 0.006 0.000 1.084 103 N CA -0.016 53.042 53.050 0.013 0.000 0.952 103 N CB 0.883 39.374 38.487 0.006 0.000 1.244 103 N HN 0.573 nan 8.380 nan 0.000 0.512 104 N N 1.066 119.774 118.700 0.012 0.000 2.349 104 N HA 0.010 4.749 4.740 -0.000 0.000 0.180 104 N C 0.370 175.889 175.510 0.014 0.000 1.024 104 N CA 0.147 53.205 53.050 0.013 0.000 0.869 104 N CB 0.065 38.565 38.487 0.022 0.000 1.022 104 N HN 0.462 nan 8.380 nan 0.000 0.433 105 A N 1.020 123.853 122.820 0.022 0.000 2.592 105 A HA 0.347 4.667 4.320 -0.000 0.000 0.250 105 A C 0.692 178.286 177.584 0.016 0.000 1.017 105 A CA 1.002 53.060 52.037 0.034 0.000 0.794 105 A CB -0.502 18.524 19.000 0.043 0.000 0.917 105 A HN 0.336 nan 8.150 nan 0.000 0.515 106 G N 0.284 109.107 108.800 0.039 0.000 2.695 106 G HA2 0.634 4.594 3.960 -0.000 0.000 0.290 106 G HA3 0.634 4.594 3.960 -0.000 0.000 0.290 106 G C -1.579 173.377 174.900 0.093 0.000 1.410 106 G CA -0.582 44.543 45.100 0.042 0.000 0.844 106 G HN 1.427 nan 8.290 nan 0.000 0.478 107 L N 0.926 122.219 121.223 0.116 0.000 2.439 107 L HA 0.783 5.122 4.340 -0.000 0.000 0.270 107 L C 0.468 177.388 176.870 0.083 0.000 0.972 107 L CA -0.171 54.718 54.840 0.080 0.000 0.836 107 L CB 1.583 43.647 42.059 0.009 0.000 1.255 107 L HN 0.882 nan 8.230 nan 0.000 0.404 108 G N 2.036 110.788 108.800 -0.081 0.000 2.547 108 G HA2 0.719 4.679 3.960 -0.000 0.000 0.291 108 G HA3 0.719 4.679 3.960 -0.000 0.000 0.291 108 G C -0.440 174.295 174.900 -0.275 0.000 1.211 108 G CA -0.092 44.793 45.100 -0.358 0.000 0.950 108 G HN 1.077 nan 8.290 nan 0.000 0.504 109 G N -1.702 106.919 108.800 -0.298 0.000 2.559 109 G HA2 0.521 4.481 3.960 -0.000 0.000 0.291 109 G HA3 0.521 4.481 3.960 -0.000 0.000 0.291 109 G C -1.606 173.379 174.900 0.140 0.000 1.424 109 G CA -0.521 44.541 45.100 -0.063 0.000 0.786 109 G HN 0.740 nan 8.290 nan 0.000 0.485 110 Q N -0.013 119.916 119.800 0.216 0.000 2.878 110 Q HA 0.591 4.931 4.340 -0.000 0.000 0.232 110 Q C -1.558 174.520 176.000 0.130 0.000 0.893 110 Q CA -0.417 55.484 55.803 0.162 0.000 0.742 110 Q CB 1.289 30.073 28.738 0.076 0.000 1.354 110 Q HN 0.536 nan 8.270 nan 0.000 0.466 111 T N 4.402 119.002 114.554 0.077 0.000 3.237 111 T HA 0.423 4.773 4.350 -0.000 0.000 0.319 111 T C -2.840 171.835 174.700 -0.042 0.000 1.037 111 T CA -1.051 61.055 62.100 0.010 0.000 1.048 111 T CB 1.681 70.541 68.868 -0.013 0.000 1.081 111 T HN 0.331 nan 8.240 nan 0.000 0.455 112 P HA 0.211 nan 4.420 nan 0.000 0.271 112 P C 1.122 178.386 177.300 -0.061 0.000 1.218 112 P CA -0.428 62.654 63.100 -0.030 0.000 0.780 112 P CB 0.638 32.356 31.700 0.030 0.000 0.901 113 V N 2.638 122.501 119.914 -0.086 0.000 2.324 113 V HA -0.215 3.905 4.120 -0.000 0.000 0.250 113 V C 2.324 178.371 176.094 -0.078 0.000 1.060 113 V CA 1.967 64.216 62.300 -0.086 0.000 1.042 113 V CB -0.899 30.866 31.823 -0.096 0.000 0.650 113 V HN 0.447 nan 8.190 nan 0.000 0.450 114 V N 0.074 119.951 119.914 -0.062 0.000 2.469 114 V HA -0.228 3.892 4.120 -0.000 0.000 0.251 114 V C 1.485 177.558 176.094 -0.034 0.000 1.064 114 V CA 2.443 64.715 62.300 -0.046 0.000 1.066 114 V CB -0.329 31.476 31.823 -0.031 0.000 0.667 114 V HN 0.645 nan 8.190 nan 0.000 0.461 115 D N -0.689 119.697 120.400 -0.023 0.000 2.501 115 D HA 0.195 4.835 4.640 -0.000 0.000 0.224 115 D C 0.426 176.722 176.300 -0.006 0.000 1.202 115 D CA -0.302 53.692 54.000 -0.010 0.000 0.829 115 D CB 0.524 41.327 40.800 0.006 0.000 1.023 115 D HN 0.409 nan 8.370 nan 0.000 0.499 116 M N 2.289 121.875 119.600 -0.022 0.000 2.251 116 M HA 0.017 4.497 4.480 -0.000 0.000 0.343 116 M C 0.322 176.631 176.300 0.015 0.000 1.245 116 M CA 0.144 55.444 55.300 -0.001 0.000 1.061 116 M CB 0.479 33.064 32.600 -0.025 0.000 1.723 116 M HN -0.046 nan 8.290 nan 0.000 0.449 117 T N 0.831 115.423 114.554 0.063 0.000 2.875 117 T HA 0.352 4.702 4.350 -0.000 0.000 0.284 117 T C 0.583 175.347 174.700 0.107 0.000 0.995 117 T CA -0.939 61.199 62.100 0.064 0.000 1.060 117 T CB 0.865 69.773 68.868 0.067 0.000 0.967 117 T HN 0.665 nan 8.240 nan 0.000 0.476 118 D N 1.832 122.275 120.400 0.071 0.000 2.149 118 D HA -0.060 4.580 4.640 -0.000 0.000 0.198 118 D C 2.439 178.839 176.300 0.165 0.000 0.990 118 D CA 1.918 55.983 54.000 0.107 0.000 0.839 118 D CB -0.584 40.246 40.800 0.050 0.000 0.948 118 D HN 0.932 nan 8.370 nan 0.000 0.460 119 E N 1.284 121.552 120.200 0.114 0.000 2.058 119 E HA -0.256 4.094 4.350 -0.000 0.000 0.194 119 E C 1.908 178.584 176.600 0.127 0.000 0.997 119 E CA 1.667 58.127 56.400 0.100 0.000 0.801 119 E CB -0.861 28.878 29.700 0.065 0.000 0.746 119 E HN 0.508 nan 8.360 nan 0.000 0.450 120 E N -1.124 119.172 120.200 0.160 0.000 2.072 120 E HA -0.131 4.219 4.350 -0.000 0.000 0.190 120 E C 2.110 178.860 176.600 0.250 0.000 0.982 120 E CA 0.802 57.312 56.400 0.183 0.000 0.803 120 E CB -0.297 29.530 29.700 0.212 0.000 0.755 120 E HN 0.767 nan 8.360 nan 0.000 0.453 121 W N 2.162 123.539 121.300 0.128 0.000 2.317 121 W HA -0.237 4.423 4.660 -0.000 0.000 0.318 121 W C 1.258 177.826 176.519 0.082 0.000 1.227 121 W CA 1.921 59.345 57.345 0.132 0.000 1.269 121 W CB -0.371 29.133 29.460 0.073 0.000 1.155 121 W HN 0.118 nan 8.180 nan 0.000 0.484 122 D N -0.330 120.231 120.400 0.268 0.000 2.144 122 D HA -0.186 4.454 4.640 -0.000 0.000 0.199 122 D C 2.222 178.522 176.300 0.000 0.000 0.984 122 D CA 1.429 55.504 54.000 0.126 0.000 0.834 122 D CB -0.484 40.404 40.800 0.147 0.000 0.955 122 D HN 0.249 nan 8.370 nan 0.000 0.465 123 R N 0.569 121.073 120.500 0.008 0.000 2.062 123 R HA -0.072 4.267 4.340 -0.000 0.000 0.229 123 R C 2.189 178.439 176.300 -0.082 0.000 1.128 123 R CA 0.738 56.820 56.100 -0.030 0.000 0.960 123 R CB -0.196 30.098 30.300 -0.011 0.000 0.855 123 R HN -0.018 nan 8.270 nan 0.000 0.432 124 V N 1.598 121.440 119.914 -0.120 0.000 2.287 124 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 124 V C 2.455 178.411 176.094 -0.230 0.000 1.053 124 V CA 1.466 63.651 62.300 -0.192 0.000 1.027 124 V CB -0.462 31.174 31.823 -0.312 0.000 0.646 124 V HN 0.359 nan 8.190 nan 0.000 0.447 125 L N 0.315 121.351 121.223 -0.312 0.000 2.042 125 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 125 L C 2.395 179.169 176.870 -0.160 0.000 1.076 125 L CA 2.161 56.831 54.840 -0.284 0.000 0.749 125 L CB -1.725 40.134 42.059 -0.333 0.000 0.893 125 L HN 0.473 nan 8.230 nan 0.000 0.432 126 N N -0.006 118.626 118.700 -0.113 0.000 2.106 126 N HA -0.139 4.601 4.740 -0.000 0.000 0.188 126 N C 1.810 177.278 175.510 -0.070 0.000 1.029 126 N CA 1.344 54.351 53.050 -0.072 0.000 0.848 126 N CB -0.075 38.383 38.487 -0.049 0.000 1.007 126 N HN 0.079 nan 8.380 nan 0.000 0.423 127 V N -0.209 119.661 119.914 -0.073 0.000 2.427 127 V HA -0.122 3.997 4.120 -0.000 0.000 0.248 127 V C 1.992 178.048 176.094 -0.064 0.000 1.051 127 V CA 1.970 64.238 62.300 -0.053 0.000 1.048 127 V CB -0.708 31.093 31.823 -0.036 0.000 0.666 127 V HN 0.393 nan 8.190 nan 0.000 0.456 128 T N -0.448 114.043 114.554 -0.106 0.000 2.976 128 T HA 0.071 4.420 4.350 -0.000 0.000 0.257 128 T C 1.573 176.181 174.700 -0.155 0.000 1.051 128 T CA 1.238 63.250 62.100 -0.146 0.000 1.141 128 T CB 0.191 68.917 68.868 -0.237 0.000 0.881 128 T HN 0.281 nan 8.240 nan 0.000 0.461 129 L N 0.254 121.390 121.223 -0.145 0.000 2.541 129 L HA 0.329 4.669 4.340 -0.000 0.000 0.187 129 L C 2.322 179.144 176.870 -0.080 0.000 1.098 129 L CA 1.375 56.140 54.840 -0.125 0.000 0.846 129 L CB -0.886 41.090 42.059 -0.139 0.000 1.151 129 L HN 0.004 nan 8.230 nan 0.000 0.492 130 T N 0.091 114.602 114.554 -0.071 0.000 2.788 130 T HA -0.163 4.187 4.350 -0.000 0.000 0.268 130 T C 2.012 176.691 174.700 -0.035 0.000 1.044 130 T CA 1.693 63.766 62.100 -0.045 0.000 1.139 130 T CB -0.572 68.274 68.868 -0.037 0.000 0.867 130 T HN 0.639 nan 8.240 nan 0.000 0.454 131 S N 1.548 117.225 115.700 -0.038 0.000 2.387 131 S HA -0.133 4.336 4.470 -0.000 0.000 0.230 131 S C 2.131 176.718 174.600 -0.021 0.000 1.035 131 S CA 1.256 59.441 58.200 -0.025 0.000 1.014 131 S CB -1.042 62.145 63.200 -0.021 0.000 0.836 131 S HN 0.341 nan 8.310 nan 0.000 0.466 132 V N 2.005 121.901 119.914 -0.030 0.000 2.427 132 V HA -0.092 4.028 4.120 -0.000 0.000 0.248 132 V C 2.696 178.784 176.094 -0.011 0.000 1.051 132 V CA 1.922 64.208 62.300 -0.023 0.000 1.048 132 V CB -0.805 30.995 31.823 -0.039 0.000 0.666 132 V HN 0.545 nan 8.190 nan 0.000 0.456 133 M N 0.137 119.729 119.600 -0.015 0.000 2.132 133 M HA -0.132 4.347 4.480 -0.000 0.000 0.263 133 M C 2.377 178.679 176.300 0.002 0.000 1.065 133 M CA 1.776 57.075 55.300 -0.003 0.000 1.122 133 M CB -0.681 31.915 32.600 -0.007 0.000 1.365 133 M HN 0.267 nan 8.290 nan 0.000 0.411 134 R N -0.076 120.421 120.500 -0.004 0.000 2.070 134 R HA -0.107 4.233 4.340 -0.000 0.000 0.233 134 R C 2.276 178.576 176.300 0.000 0.000 1.137 134 R CA 1.786 57.884 56.100 -0.004 0.000 0.945 134 R CB -0.724 29.570 30.300 -0.009 0.000 0.845 134 R HN 0.508 nan 8.270 nan 0.000 0.430 135 A N 0.372 123.193 122.820 0.001 0.000 1.930 135 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 135 A C 2.167 179.765 177.584 0.023 0.000 1.175 135 A CA 1.775 53.815 52.037 0.005 0.000 0.627 135 A CB -0.632 18.372 19.000 0.006 0.000 0.815 135 A HN 0.292 nan 8.150 nan 0.000 0.443 136 T N -0.740 113.834 114.554 0.033 0.000 2.777 136 T HA -0.121 4.229 4.350 -0.000 0.000 0.266 136 T C 2.056 176.794 174.700 0.063 0.000 1.040 136 T CA 1.391 63.526 62.100 0.060 0.000 1.141 136 T CB -0.223 68.677 68.868 0.053 0.000 0.868 136 T HN 0.595 nan 8.240 nan 0.000 0.444 137 R N 1.173 121.696 120.500 0.038 0.000 2.080 137 R HA -0.093 4.247 4.340 -0.000 0.000 0.236 137 R C 2.600 178.908 176.300 0.014 0.000 1.137 137 R CA 1.664 57.781 56.100 0.029 0.000 0.943 137 R CB -0.561 29.749 30.300 0.016 0.000 0.846 137 R HN 0.352 nan 8.270 nan 0.000 0.431 138 A N 0.520 123.342 122.820 0.003 0.000 1.940 138 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 138 A C 2.345 179.917 177.584 -0.020 0.000 1.176 138 A CA 1.816 53.843 52.037 -0.017 0.000 0.631 138 A CB -0.760 18.224 19.000 -0.028 0.000 0.814 138 A HN 0.599 nan 8.150 nan 0.000 0.446 139 A N -0.346 122.477 122.820 0.004 0.000 1.872 139 A HA 0.060 4.380 4.320 -0.000 0.000 0.214 139 A C 2.129 179.768 177.584 0.093 0.000 1.187 139 A CA 1.287 53.327 52.037 0.004 0.000 0.614 139 A CB -0.574 18.489 19.000 0.105 0.000 0.826 139 A HN 0.449 nan 8.150 nan 0.000 0.442 140 L N -0.993 120.322 121.223 0.152 0.000 2.131 140 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 140 L C 2.840 179.597 176.870 -0.187 0.000 1.092 140 L CA 1.359 56.255 54.840 0.094 0.000 0.759 140 L CB -0.472 41.654 42.059 0.112 0.000 0.903 140 L HN 0.370 nan 8.230 nan 0.000 0.435 141 R N -1.070 119.354 120.500 -0.126 0.000 2.081 141 R HA -0.218 4.122 4.340 -0.000 0.000 0.235 141 R C 2.310 178.512 176.300 -0.162 0.000 1.131 141 R CA 1.821 57.822 56.100 -0.165 0.000 0.960 141 R CB -0.571 29.679 30.300 -0.083 0.000 0.856 141 R HN 0.269 nan 8.270 nan 0.000 0.436 142 Y N 0.762 120.915 120.300 -0.245 0.000 2.070 142 Y HA -0.258 4.292 4.550 0.000 0.000 0.280 142 Y C 1.819 177.537 175.900 -0.303 0.000 1.148 142 Y CA 1.465 59.387 58.100 -0.297 0.000 1.125 142 Y CB -0.594 37.623 38.460 -0.405 0.000 0.975 142 Y HN -0.113 nan 8.280 nan 0.000 0.492 143 F N 0.795 120.485 119.950 -0.433 0.000 2.120 143 F HA -0.205 4.322 4.527 -0.000 0.000 0.300 143 F C 2.792 178.265 175.800 -0.544 0.000 1.095 143 F CA 1.981 59.653 58.000 -0.547 0.000 1.249 143 F CB -1.003 37.869 39.000 -0.215 0.000 0.995 143 F HN 0.058 nan 8.300 nan 0.000 0.480 144 R N 0.343 120.538 120.500 -0.507 0.000 2.091 144 R HA -0.141 4.199 4.340 -0.000 0.000 0.238 144 R C 2.383 178.505 176.300 -0.298 0.000 1.136 144 R CA 1.671 57.400 56.100 -0.618 0.000 0.959 144 R CB -0.936 28.836 30.300 -0.880 0.000 0.856 144 R HN 0.340 nan 8.270 nan 0.000 0.437 145 G N 0.224 108.839 108.800 -0.307 0.000 2.572 145 G HA2 0.031 3.990 3.960 -0.000 0.000 0.216 145 G HA3 0.031 3.990 3.960 -0.000 0.000 0.216 145 G C 0.444 175.205 174.900 -0.232 0.000 1.133 145 G CA 0.623 45.590 45.100 -0.221 0.000 0.791 145 G HN 0.277 nan 8.290 nan 0.000 0.538 146 V N -4.117 115.583 119.914 -0.356 0.000 3.193 146 V HA 0.837 4.957 4.120 -0.000 0.000 0.320 146 V C 0.821 176.791 176.094 -0.207 0.000 1.112 146 V CA 0.166 62.278 62.300 -0.314 0.000 1.026 146 V CB 1.247 32.746 31.823 -0.540 0.000 1.128 146 V HN 0.128 nan 8.190 nan 0.000 0.452 147 D N -1.032 119.304 120.400 -0.106 0.000 2.346 147 D HA 0.151 4.791 4.640 -0.000 0.000 0.206 147 D C 0.756 177.068 176.300 0.019 0.000 1.001 147 D CA 0.876 54.865 54.000 -0.019 0.000 0.871 147 D CB -0.370 40.448 40.800 0.030 0.000 0.943 147 D HN 1.088 nan 8.370 nan 0.000 0.518 148 H N -2.722 116.367 119.070 0.031 0.000 2.508 148 H HA 0.645 5.200 4.556 -0.000 0.000 0.358 148 H C 0.955 176.318 175.328 0.059 0.000 1.212 148 H CA -0.206 55.872 56.048 0.051 0.000 1.356 148 H CB 1.465 31.274 29.762 0.079 0.000 1.525 148 H HN 0.111 nan 8.280 nan 0.000 0.578 149 G N -1.067 107.785 108.800 0.087 0.000 3.039 149 G HA2 0.638 4.597 3.960 -0.000 0.000 0.159 149 G HA3 0.638 4.597 3.960 -0.000 0.000 0.159 149 G C -0.218 174.574 174.900 -0.180 0.000 1.284 149 G CA -0.635 44.365 45.100 -0.167 0.000 0.996 149 G HN 1.088 nan 8.290 nan 0.000 0.592 150 G N -2.769 105.776 108.800 -0.425 0.000 2.360 150 G HA2 0.517 4.477 3.960 -0.000 0.000 0.276 150 G HA3 0.517 4.477 3.960 -0.000 0.000 0.276 150 G C -2.074 172.662 174.900 -0.273 0.000 1.256 150 G CA 0.301 45.244 45.100 -0.262 0.000 0.890 150 G HN 1.382 nan 8.290 nan 0.000 0.486 151 V N 0.455 120.309 119.914 -0.101 0.000 2.891 151 V HA 0.567 4.687 4.120 -0.000 0.000 0.304 151 V C -0.700 175.422 176.094 0.046 0.000 1.171 151 V CA -0.460 61.814 62.300 -0.044 0.000 0.943 151 V CB 1.777 33.586 31.823 -0.023 0.000 1.037 151 V HN 0.732 nan 8.190 nan 0.000 0.427 152 I N 3.722 124.312 120.570 0.032 0.000 2.474 152 I HA 0.619 4.789 4.170 -0.000 0.000 0.294 152 I C -0.824 175.312 176.117 0.032 0.000 1.005 152 I CA -1.018 60.322 61.300 0.067 0.000 1.113 152 I CB 2.234 40.286 38.000 0.087 0.000 1.289 152 I HN 0.309 nan 8.210 nan 0.000 0.436 153 V N 5.564 125.500 119.914 0.036 0.000 2.378 153 V HA 0.377 4.497 4.120 -0.000 0.000 0.288 153 V C -0.175 175.931 176.094 0.020 0.000 1.016 153 V CA -0.858 61.456 62.300 0.023 0.000 0.840 153 V CB 1.321 33.160 31.823 0.027 0.000 0.994 153 V HN 0.633 nan 8.190 nan 0.000 0.431 154 N N 3.133 121.837 118.700 0.007 0.000 2.495 154 N HA 0.299 5.039 4.740 -0.000 0.000 0.280 154 N C -0.426 175.074 175.510 -0.015 0.000 1.168 154 N CA -0.439 52.606 53.050 -0.008 0.000 0.978 154 N CB 1.156 39.629 38.487 -0.023 0.000 1.191 154 N HN 0.636 nan 8.380 nan 0.000 0.497 155 N N 0.499 119.181 118.700 -0.030 0.000 2.626 155 N HA 0.394 5.134 4.740 -0.000 0.000 0.242 155 N C -0.563 174.898 175.510 -0.081 0.000 1.005 155 N CA -0.400 52.630 53.050 -0.035 0.000 0.905 155 N CB 0.748 39.228 38.487 -0.012 0.000 1.128 155 N HN 0.560 nan 8.380 nan 0.000 0.512 156 A N 2.210 124.963 122.820 -0.113 0.000 3.474 156 A HA 0.737 5.057 4.320 -0.000 0.000 0.159 156 A C 0.053 177.519 177.584 -0.196 0.000 1.939 156 A CA -0.077 51.841 52.037 -0.198 0.000 1.265 156 A CB -0.268 18.579 19.000 -0.256 0.000 1.818 156 A HN 0.603 nan 8.150 nan 0.000 0.767 157 S N -3.792 111.747 115.700 -0.268 0.000 2.608 157 S HA 0.228 4.698 4.470 -0.000 0.000 0.285 157 S C 0.125 174.559 174.600 -0.276 0.000 1.108 157 S CA 0.123 58.218 58.200 -0.175 0.000 0.858 157 S CB 0.943 64.100 63.200 -0.070 0.000 1.077 157 S HN 1.585 nan 8.310 nan 0.000 0.450 158 V N 5.063 124.928 119.914 -0.082 0.000 2.688 158 V HA -0.057 4.063 4.120 -0.000 0.000 0.256 158 V C 1.901 178.022 176.094 0.045 0.000 1.084 158 V CA 2.271 64.612 62.300 0.068 0.000 1.103 158 V CB -0.754 31.191 31.823 0.203 0.000 0.688 158 V HN 0.781 nan 8.190 nan 0.000 0.480 159 L N 0.216 121.449 121.223 0.016 0.000 2.265 159 L HA -0.073 4.267 4.340 -0.000 0.000 0.215 159 L C 2.568 179.410 176.870 -0.048 0.000 1.117 159 L CA 1.309 56.182 54.840 0.054 0.000 0.782 159 L CB -1.130 41.039 42.059 0.184 0.000 0.914 159 L HN 0.511 nan 8.230 nan 0.000 0.441 160 G N -0.586 108.063 108.800 -0.251 0.000 2.475 160 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.220 160 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.220 160 G C 1.175 175.938 174.900 -0.228 0.000 1.125 160 G CA 0.486 45.366 45.100 -0.367 0.000 0.755 160 G HN 0.390 nan 8.290 nan 0.000 0.565 161 W N -0.362 120.947 121.300 0.015 0.000 2.792 161 W HA 0.394 5.054 4.660 -0.000 0.000 0.262 161 W C 1.389 177.923 176.519 0.024 0.000 1.212 161 W CA -0.810 56.544 57.345 0.016 0.000 1.433 161 W CB -0.140 29.326 29.460 0.010 0.000 1.004 161 W HN -0.012 nan 8.180 nan 0.000 0.608 162 R N 1.622 122.279 120.500 0.262 0.000 2.438 162 R HA 0.406 4.746 4.340 -0.000 0.000 0.287 162 R C -0.126 176.251 176.300 0.128 0.000 1.077 162 R CA 0.002 56.208 56.100 0.176 0.000 1.034 162 R CB 0.935 31.328 30.300 0.154 0.000 0.993 162 R HN -0.181 nan 8.270 nan 0.000 0.459 163 A N 4.351 127.234 122.820 0.106 0.000 2.350 163 A HA 0.153 4.473 4.320 -0.000 0.000 0.293 163 A C -0.509 177.129 177.584 0.089 0.000 1.231 163 A CA -0.250 51.839 52.037 0.087 0.000 0.883 163 A CB 0.591 19.634 19.000 0.070 0.000 1.133 163 A HN 0.713 nan 8.150 nan 0.000 0.533 164 Q N 1.966 121.823 119.800 0.094 0.000 2.274 164 Q HA 0.224 4.564 4.340 -0.000 0.000 0.268 164 Q C -0.657 175.418 176.000 0.126 0.000 1.015 164 Q CA -0.556 55.314 55.803 0.111 0.000 0.775 164 Q CB 0.870 29.676 28.738 0.112 0.000 1.256 164 Q HN 0.834 nan 8.270 nan 0.000 0.442 165 H N 2.774 121.872 119.070 0.046 0.000 3.094 165 H HA 0.017 4.573 4.556 -0.000 0.000 0.320 165 H C -0.055 175.297 175.328 0.041 0.000 1.000 165 H CA 2.269 58.340 56.048 0.037 0.000 1.413 165 H CB 0.592 30.370 29.762 0.027 0.000 1.405 165 H HN 0.989 nan 8.280 nan 0.000 0.586 166 S N 3.052 118.838 115.700 0.144 0.000 3.261 166 S HA -0.159 4.311 4.470 -0.000 0.000 0.287 166 S C 0.894 175.568 174.600 0.123 0.000 1.281 166 S CA 1.047 59.336 58.200 0.148 0.000 1.053 166 S CB -0.755 62.596 63.200 0.252 0.000 1.251 166 S HN 0.752 nan 8.310 nan 0.000 0.659 167 Q N 0.033 119.916 119.800 0.139 0.000 2.172 167 Q HA 0.257 4.597 4.340 -0.000 0.000 0.217 167 Q C 1.763 177.929 176.000 0.278 0.000 0.832 167 Q CA 0.732 56.678 55.803 0.237 0.000 1.010 167 Q CB 0.487 29.341 28.738 0.195 0.000 1.133 167 Q HN 0.786 nan 8.270 nan 0.000 0.489 168 S N 0.677 116.478 115.700 0.168 0.000 2.383 168 S HA -0.230 4.240 4.470 -0.000 0.000 0.229 168 S C 1.757 176.534 174.600 0.295 0.000 1.030 168 S CA 1.743 60.077 58.200 0.222 0.000 1.002 168 S CB -0.499 62.826 63.200 0.209 0.000 0.829 168 S HN 0.545 nan 8.310 nan 0.000 0.467 169 H N 0.232 119.370 119.070 0.113 0.000 2.293 169 H HA -0.027 4.529 4.556 -0.000 0.000 0.300 169 H C 2.007 177.170 175.328 -0.274 0.000 1.082 169 H CA 1.563 57.387 56.048 -0.375 0.000 1.308 169 H CB -1.634 27.966 29.762 -0.270 0.000 1.375 169 H HN 0.537 nan 8.280 nan 0.000 0.495 170 Y N 1.663 121.949 120.300 -0.022 0.000 2.242 170 Y HA 0.006 4.556 4.550 -0.000 0.000 0.291 170 Y C 2.854 178.694 175.900 -0.101 0.000 1.137 170 Y CA 1.573 59.574 58.100 -0.165 0.000 1.181 170 Y CB -0.585 37.784 38.460 -0.152 0.000 0.989 170 Y HN 0.331 nan 8.280 nan 0.000 0.527 171 A N 0.218 123.099 122.820 0.101 0.000 1.873 171 A HA -0.092 4.228 4.320 -0.000 0.000 0.215 171 A C 2.410 179.949 177.584 -0.074 0.000 1.186 171 A CA 1.772 53.816 52.037 0.013 0.000 0.616 171 A CB -1.455 17.603 19.000 0.096 0.000 0.823 171 A HN 0.545 nan 8.150 nan 0.000 0.442 172 A N -0.017 122.776 122.820 -0.044 0.000 1.877 172 A HA 0.138 4.458 4.320 -0.000 0.000 0.216 172 A C 2.540 180.030 177.584 -0.156 0.000 1.186 172 A CA 2.252 54.255 52.037 -0.056 0.000 0.620 172 A CB -1.159 17.852 19.000 0.017 0.000 0.822 172 A HN 1.102 nan 8.150 nan 0.000 0.443 173 A N -0.404 122.259 122.820 -0.262 0.000 1.883 173 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 173 A C 2.109 179.512 177.584 -0.301 0.000 1.186 173 A CA 1.982 53.842 52.037 -0.295 0.000 0.624 173 A CB -0.374 18.407 19.000 -0.365 0.000 0.822 173 A HN 0.371 nan 8.150 nan 0.000 0.444 174 K N -0.354 119.815 120.400 -0.385 0.000 2.103 174 K HA 0.067 4.387 4.320 -0.000 0.000 0.204 174 K C 2.270 178.687 176.600 -0.304 0.000 1.052 174 K CA 1.168 57.221 56.287 -0.391 0.000 0.945 174 K CB -0.771 31.429 32.500 -0.501 0.000 0.722 174 K HN 0.451 nan 8.250 nan 0.000 0.443 175 A N 1.244 123.913 122.820 -0.251 0.000 1.902 175 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 175 A C 2.468 179.970 177.584 -0.136 0.000 1.181 175 A CA 2.101 54.023 52.037 -0.193 0.000 0.623 175 A CB -1.145 17.788 19.000 -0.112 0.000 0.818 175 A HN 0.367 nan 8.150 nan 0.000 0.443 176 G N -0.405 108.320 108.800 -0.125 0.000 2.446 176 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.217 176 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.217 176 G C 1.514 176.354 174.900 -0.101 0.000 1.168 176 G CA 1.352 46.396 45.100 -0.094 0.000 0.771 176 G HN 0.346 nan 8.290 nan 0.000 0.551 177 V N 1.053 120.883 119.914 -0.140 0.000 2.392 177 V HA -0.248 3.872 4.120 -0.000 0.000 0.249 177 V C 2.906 178.937 176.094 -0.105 0.000 1.059 177 V CA 2.203 64.427 62.300 -0.125 0.000 1.051 177 V CB -0.432 31.295 31.823 -0.160 0.000 0.658 177 V HN 0.398 nan 8.190 nan 0.000 0.455 178 M N -0.148 119.373 119.600 -0.132 0.000 2.117 178 M HA -0.122 4.358 4.480 -0.000 0.000 0.262 178 M C 2.390 178.665 176.300 -0.041 0.000 1.065 178 M CA 2.128 57.370 55.300 -0.096 0.000 1.114 178 M CB -0.579 31.940 32.600 -0.135 0.000 1.361 178 M HN 0.381 nan 8.290 nan 0.000 0.408 179 A N 0.361 123.158 122.820 -0.039 0.000 1.898 179 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 179 A C 2.105 179.681 177.584 -0.014 0.000 1.181 179 A CA 1.304 53.333 52.037 -0.014 0.000 0.620 179 A CB -0.793 18.202 19.000 -0.010 0.000 0.819 179 A HN 0.458 nan 8.150 nan 0.000 0.442 180 L N -0.091 121.116 121.223 -0.025 0.000 2.083 180 L HA -0.106 4.234 4.340 -0.000 0.000 0.209 180 L C 2.299 179.162 176.870 -0.011 0.000 1.083 180 L CA 2.853 57.682 54.840 -0.017 0.000 0.752 180 L CB -1.221 40.822 42.059 -0.026 0.000 0.899 180 L HN 0.342 nan 8.230 nan 0.000 0.433 181 T N -0.126 114.418 114.554 -0.018 0.000 2.665 181 T HA -0.218 4.131 4.350 -0.000 0.000 0.268 181 T C 1.992 176.689 174.700 -0.005 0.000 1.035 181 T CA 1.967 64.061 62.100 -0.010 0.000 1.151 181 T CB -0.244 68.615 68.868 -0.015 0.000 0.862 181 T HN 0.394 nan 8.240 nan 0.000 0.438 182 R N -0.092 120.407 120.500 -0.001 0.000 2.070 182 R HA -0.062 4.278 4.340 -0.000 0.000 0.233 182 R C 2.834 179.131 176.300 -0.005 0.000 1.137 182 R CA 1.600 57.700 56.100 0.001 0.000 0.945 182 R CB -0.759 29.547 30.300 0.011 0.000 0.845 182 R HN 0.386 nan 8.270 nan 0.000 0.430 183 C N -0.045 119.253 119.300 -0.002 0.000 2.518 183 C HA -0.060 4.400 4.460 -0.000 0.000 0.279 183 C C 3.153 178.142 174.990 -0.001 0.000 1.279 183 C CA 1.092 60.109 59.018 -0.003 0.000 1.703 183 C CB -0.773 26.968 27.740 0.002 0.000 2.072 183 C HN 0.647 nan 8.230 nan 0.000 0.487 184 S N 2.199 117.904 115.700 0.007 0.000 2.387 184 S HA -0.185 4.285 4.470 -0.000 0.000 0.230 184 S C 1.954 176.559 174.600 0.009 0.000 1.035 184 S CA 1.691 59.904 58.200 0.021 0.000 1.014 184 S CB -0.638 62.581 63.200 0.032 0.000 0.836 184 S HN 0.623 nan 8.310 nan 0.000 0.466 185 A N 2.447 125.261 122.820 -0.009 0.000 1.883 185 A HA -0.004 4.316 4.320 -0.000 0.000 0.217 185 A C 2.269 179.821 177.584 -0.054 0.000 1.186 185 A CA 1.705 53.723 52.037 -0.032 0.000 0.624 185 A CB -0.799 18.179 19.000 -0.037 0.000 0.822 185 A HN 0.540 nan 8.150 nan 0.000 0.444 186 I N 0.166 120.706 120.570 -0.050 0.000 2.286 186 I HA -0.222 3.948 4.170 -0.000 0.000 0.248 186 I C 2.251 178.316 176.117 -0.086 0.000 1.115 186 I CA 1.640 62.901 61.300 -0.065 0.000 1.392 186 I CB -1.682 36.289 38.000 -0.047 0.000 1.065 186 I HN 0.482 nan 8.210 nan 0.000 0.418 187 E N 0.775 120.937 120.200 -0.064 0.000 2.152 187 E HA -0.068 4.282 4.350 -0.000 0.000 0.192 187 E C 2.211 178.716 176.600 -0.157 0.000 0.983 187 E CA 1.073 57.422 56.400 -0.084 0.000 0.818 187 E CB -0.082 29.617 29.700 -0.002 0.000 0.758 187 E HN 0.465 nan 8.360 nan 0.000 0.467 188 A N 0.792 123.565 122.820 -0.078 0.000 2.119 188 A HA -0.023 4.297 4.320 -0.000 0.000 0.216 188 A C 2.313 179.801 177.584 -0.160 0.000 1.152 188 A CA 0.310 52.326 52.037 -0.035 0.000 0.708 188 A CB -0.181 18.843 19.000 0.039 0.000 0.805 188 A HN 0.076 nan 8.150 nan 0.000 0.460 189 V N 0.297 120.095 119.914 -0.193 0.000 2.392 189 V HA -0.321 3.799 4.120 -0.000 0.000 0.249 189 V C 2.467 178.411 176.094 -0.250 0.000 1.059 189 V CA 2.363 64.550 62.300 -0.188 0.000 1.051 189 V CB -0.677 31.049 31.823 -0.161 0.000 0.658 189 V HN 0.808 nan 8.190 nan 0.000 0.455 190 E N 0.040 119.983 120.200 -0.429 0.000 2.097 190 E HA -0.238 4.112 4.350 -0.000 0.000 0.196 190 E C 1.617 177.950 176.600 -0.445 0.000 1.000 190 E CA 1.698 57.773 56.400 -0.542 0.000 0.804 190 E CB -0.087 29.098 29.700 -0.858 0.000 0.740 190 E HN 0.655 nan 8.360 nan 0.000 0.454 191 F N -0.400 119.509 119.950 -0.068 0.000 2.731 191 F HA 0.339 4.866 4.527 -0.000 0.000 0.304 191 F C 1.475 177.189 175.800 -0.144 0.000 1.133 191 F CA 0.430 58.379 58.000 -0.085 0.000 1.380 191 F CB 0.243 39.212 39.000 -0.052 0.000 1.079 191 F HN 0.136 nan 8.300 nan 0.000 0.550 192 G N 0.691 109.464 108.800 -0.044 0.000 2.160 192 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.251 192 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.251 192 G C -0.150 174.652 174.900 -0.164 0.000 1.008 192 G CA 0.221 45.268 45.100 -0.088 0.000 0.724 192 G HN 0.227 nan 8.290 nan 0.000 0.514 193 V N 0.550 120.356 119.914 -0.180 0.000 2.483 193 V HA 0.606 4.726 4.120 -0.000 0.000 0.295 193 V C 0.719 176.720 176.094 -0.155 0.000 1.035 193 V CA -0.902 61.241 62.300 -0.261 0.000 0.896 193 V CB 1.603 33.225 31.823 -0.335 0.000 0.986 193 V HN 0.393 nan 8.190 nan 0.000 0.447 194 R N 4.531 124.945 120.500 -0.143 0.000 2.474 194 R HA 0.743 5.083 4.340 -0.000 0.000 0.295 194 R C -1.124 175.132 176.300 -0.073 0.000 0.980 194 R CA -0.599 55.438 56.100 -0.105 0.000 0.934 194 R CB 1.778 32.014 30.300 -0.107 0.000 1.101 194 R HN 0.580 nan 8.270 nan 0.000 0.469 195 I N 2.484 123.021 120.570 -0.054 0.000 2.478 195 I HA 0.338 4.508 4.170 -0.000 0.000 0.287 195 I C -0.594 175.509 176.117 -0.024 0.000 1.042 195 I CA -0.695 60.590 61.300 -0.025 0.000 1.067 195 I CB 1.700 39.697 38.000 -0.005 0.000 1.233 195 I HN 0.558 nan 8.210 nan 0.000 0.431 196 N N 3.895 122.586 118.700 -0.015 0.000 2.697 196 N HA 0.837 5.577 4.740 -0.000 0.000 0.272 196 N C -1.192 174.324 175.510 0.009 0.000 1.381 196 N CA -0.709 52.340 53.050 -0.001 0.000 0.797 196 N CB 2.664 41.149 38.487 -0.003 0.000 1.523 196 N HN 0.584 nan 8.380 nan 0.000 0.518 197 A N 0.216 123.049 122.820 0.023 0.000 2.435 197 A HA 0.608 4.928 4.320 -0.000 0.000 0.304 197 A C -0.916 176.694 177.584 0.043 0.000 1.064 197 A CA -0.622 51.424 52.037 0.015 0.000 0.727 197 A CB 1.534 20.524 19.000 -0.016 0.000 1.284 197 A HN 0.338 nan 8.150 nan 0.000 0.415 198 V N 0.809 120.743 119.914 0.035 0.000 2.837 198 V HA 0.759 4.879 4.120 -0.000 0.000 0.310 198 V C 0.168 176.271 176.094 0.014 0.000 1.059 198 V CA -0.015 62.316 62.300 0.052 0.000 1.004 198 V CB 2.006 33.863 31.823 0.056 0.000 1.045 198 V HN 1.059 nan 8.190 nan 0.000 0.465 199 S N 6.271 121.993 115.700 0.038 0.000 2.539 199 S HA 0.556 5.026 4.470 -0.000 0.000 0.235 199 S C -2.812 171.809 174.600 0.037 0.000 1.326 199 S CA -1.195 56.997 58.200 -0.013 0.000 1.183 199 S CB 1.116 64.282 63.200 -0.057 0.000 1.073 199 S HN 0.670 nan 8.310 nan 0.000 0.480 200 P HA 0.143 nan 4.420 nan 0.000 0.271 200 P C -0.235 177.084 177.300 0.033 0.000 1.216 200 P CA -0.092 63.017 63.100 0.016 0.000 0.771 200 P CB 0.705 32.410 31.700 0.007 0.000 0.864 201 S N 3.089 118.805 115.700 0.027 0.000 2.600 201 S HA 0.395 4.865 4.470 -0.000 0.000 0.265 201 S C 0.238 174.847 174.600 0.015 0.000 1.325 201 S CA -0.332 57.886 58.200 0.031 0.000 1.002 201 S CB 0.267 63.468 63.200 0.001 0.000 0.921 201 S HN 0.261 nan 8.310 nan 0.000 0.554 225 A N 2.835 125.600 122.820 -0.091 0.000 1.917 225 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 225 A C 1.196 178.877 177.584 0.161 0.000 1.182 225 A CA 1.629 53.648 52.037 -0.030 0.000 0.633 225 A CB -0.359 18.560 19.000 -0.135 0.000 0.819 225 A HN 0.512 nan 8.150 nan 0.000 0.448 226 F N -0.875 119.067 119.950 -0.013 0.000 2.789 226 F HA 0.320 4.847 4.527 -0.000 0.000 0.300 226 F C 1.973 177.768 175.800 -0.008 0.000 1.132 226 F CA -0.178 57.815 58.000 -0.012 0.000 1.404 226 F CB -1.050 37.939 39.000 -0.018 0.000 1.114 226 F HN 0.387 nan 8.300 nan 0.000 0.584 227 G N 1.577 110.472 108.800 0.158 0.000 2.198 227 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.260 227 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.260 227 G C 0.284 175.235 174.900 0.085 0.000 1.025 227 G CA 0.422 45.577 45.100 0.091 0.000 0.769 227 G HN 0.599 nan 8.290 nan 0.000 0.507 228 R N -1.734 118.827 120.500 0.101 0.000 2.739 228 R HA 0.842 5.182 4.340 -0.000 0.000 0.271 228 R C 0.166 176.492 176.300 0.043 0.000 1.010 228 R CA -0.437 55.707 56.100 0.075 0.000 0.897 228 R CB 0.733 31.091 30.300 0.097 0.000 1.236 228 R HN 1.023 nan 8.270 nan 0.000 0.466 229 A N 1.339 124.171 122.820 0.021 0.000 2.327 229 A HA 0.629 4.949 4.320 -0.000 0.000 0.255 229 A C 0.234 177.806 177.584 -0.020 0.000 1.099 229 A CA -0.114 51.919 52.037 -0.007 0.000 0.801 229 A CB 0.168 19.163 19.000 -0.008 0.000 1.062 229 A HN 0.928 nan 8.150 nan 0.000 0.496 230 A N 0.719 123.504 122.820 -0.057 0.000 2.425 230 A HA 0.453 4.772 4.320 -0.000 0.000 0.249 230 A C 0.279 177.798 177.584 -0.108 0.000 1.084 230 A CA -0.316 51.659 52.037 -0.104 0.000 0.781 230 A CB -0.040 18.886 19.000 -0.123 0.000 1.019 230 A HN 0.750 nan 8.150 nan 0.000 0.490 231 E N 2.528 122.615 120.200 -0.189 0.000 2.360 231 E HA 0.112 4.462 4.350 -0.000 0.000 0.269 231 E C -1.620 174.877 176.600 -0.172 0.000 1.022 231 E CA -1.735 54.566 56.400 -0.165 0.000 0.887 231 E CB 0.338 29.898 29.700 -0.234 0.000 0.990 231 E HN 0.357 nan 8.360 nan 0.000 0.426 232 P HA -0.193 nan 4.420 nan 0.000 0.216 232 P C 1.475 178.796 177.300 0.034 0.000 1.150 232 P CA 1.393 64.495 63.100 0.004 0.000 0.843 232 P CB -0.179 31.553 31.700 0.053 0.000 0.787 233 W N 0.951 122.268 121.300 0.028 0.000 2.350 233 W HA -0.124 4.536 4.660 -0.000 0.000 0.289 233 W C 1.101 177.643 176.519 0.038 0.000 1.215 233 W CA 0.919 58.283 57.345 0.032 0.000 1.236 233 W CB -1.160 28.318 29.460 0.030 0.000 1.130 233 W HN 0.078 nan 8.180 nan 0.000 0.541 234 E N 1.121 120.869 120.200 -0.754 0.000 2.072 234 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 234 E C 2.427 178.873 176.600 -0.257 0.000 0.985 234 E CA 1.691 57.616 56.400 -0.791 0.000 0.801 234 E CB -0.302 28.879 29.700 -0.866 0.000 0.750 234 E HN 0.105 nan 8.360 nan 0.000 0.452 235 V N 1.525 121.347 119.914 -0.155 0.000 2.295 235 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 235 V C 2.368 178.476 176.094 0.024 0.000 1.049 235 V CA 1.850 64.121 62.300 -0.048 0.000 1.024 235 V CB -0.746 31.059 31.823 -0.030 0.000 0.648 235 V HN 0.317 nan 8.190 nan 0.000 0.447 236 A N 0.072 122.929 122.820 0.061 0.000 1.940 236 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 236 A C 2.432 180.105 177.584 0.148 0.000 1.176 236 A CA 2.175 54.280 52.037 0.113 0.000 0.631 236 A CB -0.787 18.302 19.000 0.148 0.000 0.814 236 A HN 0.588 nan 8.150 nan 0.000 0.446 237 A N -1.114 121.818 122.820 0.185 0.000 1.902 237 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 237 A C 2.289 179.974 177.584 0.167 0.000 1.181 237 A CA 2.307 54.472 52.037 0.213 0.000 0.623 237 A CB -1.194 17.983 19.000 0.294 0.000 0.818 237 A HN 0.432 nan 8.150 nan 0.000 0.443 238 T N 0.091 114.718 114.554 0.122 0.000 2.904 238 T HA -0.000 4.349 4.350 -0.000 0.000 0.267 238 T C 1.738 176.565 174.700 0.212 0.000 1.059 238 T CA 1.218 63.417 62.100 0.166 0.000 1.137 238 T CB -0.344 68.580 68.868 0.094 0.000 0.879 238 T HN 0.426 nan 8.240 nan 0.000 0.467 239 I N 1.343 121.997 120.570 0.140 0.000 2.286 239 I HA -0.176 3.994 4.170 -0.000 0.000 0.248 239 I C 2.851 179.037 176.117 0.116 0.000 1.115 239 I CA 1.018 62.385 61.300 0.112 0.000 1.392 239 I CB -0.388 37.662 38.000 0.082 0.000 1.065 239 I HN 0.198 nan 8.210 nan 0.000 0.418 240 A N 0.683 123.590 122.820 0.144 0.000 1.930 240 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 240 A C 2.195 179.873 177.584 0.156 0.000 1.175 240 A CA 1.222 53.341 52.037 0.137 0.000 0.627 240 A CB -0.867 18.222 19.000 0.148 0.000 0.815 240 A HN 0.467 nan 8.150 nan 0.000 0.443 241 F N 0.885 120.874 119.950 0.064 0.000 2.069 241 F HA -0.166 4.361 4.527 -0.000 0.000 0.298 241 F C 1.780 177.634 175.800 0.090 0.000 1.113 241 F CA 1.846 59.887 58.000 0.069 0.000 1.214 241 F CB -0.456 38.571 39.000 0.045 0.000 0.978 241 F HN 0.131 nan 8.300 nan 0.000 0.474 242 L N -0.029 121.049 121.223 -0.243 0.000 2.275 242 L HA -0.116 4.224 4.340 -0.000 0.000 0.215 242 L C 2.620 179.383 176.870 -0.179 0.000 1.119 242 L CA 0.932 55.584 54.840 -0.314 0.000 0.790 242 L CB -1.030 40.987 42.059 -0.070 0.000 0.919 242 L HN 0.322 nan 8.230 nan 0.000 0.443 243 A N -0.618 122.159 122.820 -0.071 0.000 2.072 243 A HA -0.000 4.320 4.320 -0.000 0.000 0.216 243 A C 1.476 179.049 177.584 -0.018 0.000 1.156 243 A CA 0.746 52.771 52.037 -0.020 0.000 0.701 243 A CB -0.192 18.828 19.000 0.033 0.000 0.816 243 A HN 0.439 nan 8.150 nan 0.000 0.458 244 S N -0.862 114.822 115.700 -0.026 0.000 2.730 244 S HA 0.302 4.772 4.470 -0.000 0.000 0.284 244 S C 0.143 174.744 174.600 0.000 0.000 1.153 244 S CA -0.226 58.001 58.200 0.045 0.000 0.995 244 S CB 0.830 64.137 63.200 0.178 0.000 1.058 244 S HN 0.201 nan 8.310 nan 0.000 0.552 245 D N -0.135 120.285 120.400 0.034 0.000 2.350 245 D HA -0.013 4.627 4.640 -0.000 0.000 0.216 245 D C 1.091 177.351 176.300 -0.067 0.000 0.968 245 D CA 0.962 54.937 54.000 -0.042 0.000 0.894 245 D CB -0.355 40.395 40.800 -0.084 0.000 0.909 245 D HN 0.649 nan 8.370 nan 0.000 0.520 246 Y N 1.111 121.422 120.300 0.018 0.000 2.333 246 Y HA -0.130 4.420 4.550 -0.000 0.000 0.290 246 Y C 2.236 178.185 175.900 0.081 0.000 1.144 246 Y CA 1.038 59.215 58.100 0.129 0.000 1.228 246 Y CB -0.183 38.460 38.460 0.306 0.000 0.985 246 Y HN -0.056 nan 8.280 nan 0.000 0.542 247 S N -1.730 113.876 115.700 -0.158 0.000 2.618 247 S HA 0.053 4.523 4.470 -0.000 0.000 0.242 247 S C 1.825 176.367 174.600 -0.096 0.000 0.972 247 S CA 0.156 58.166 58.200 -0.318 0.000 1.004 247 S CB -0.116 62.557 63.200 -0.879 0.000 0.778 247 S HN 0.292 nan 8.310 nan 0.000 0.459 248 S N 1.042 116.733 115.700 -0.015 0.000 2.374 248 S HA -0.230 4.240 4.470 -0.000 0.000 0.227 248 S C 1.397 176.038 174.600 0.068 0.000 1.037 248 S CA 1.214 59.418 58.200 0.007 0.000 1.024 248 S CB -0.610 62.600 63.200 0.017 0.000 0.861 248 S HN 0.768 nan 8.310 nan 0.000 0.456 249 Y N 1.206 121.495 120.300 -0.019 0.000 2.523 249 Y HA 0.439 4.989 4.550 -0.000 0.000 0.279 249 Y C 0.631 176.525 175.900 -0.010 0.000 1.139 249 Y CA 0.018 58.112 58.100 -0.011 0.000 1.296 249 Y CB -0.062 38.402 38.460 0.006 0.000 1.045 249 Y HN 0.253 nan 8.280 nan 0.000 0.538 250 M N 0.667 120.258 119.600 -0.015 0.000 2.162 250 M HA 0.230 4.709 4.480 -0.000 0.000 0.356 250 M C -0.105 176.129 176.300 -0.110 0.000 1.303 250 M CA 0.426 55.697 55.300 -0.049 0.000 1.116 250 M CB 1.064 33.671 32.600 0.011 0.000 1.632 250 M HN -0.029 nan 8.290 nan 0.000 0.469 251 T N 1.268 115.749 114.554 -0.121 0.000 2.923 251 T HA 0.567 4.916 4.350 -0.000 0.000 0.311 251 T C 0.433 175.096 174.700 -0.062 0.000 1.183 251 T CA 0.397 62.437 62.100 -0.100 0.000 1.020 251 T CB 1.517 70.305 68.868 -0.132 0.000 1.165 251 T HN 0.962 nan 8.240 nan 0.000 0.482 252 G N 2.679 111.457 108.800 -0.037 0.000 2.179 252 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.257 252 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.257 252 G C -0.094 174.813 174.900 0.013 0.000 1.010 252 G CA 0.464 45.556 45.100 -0.014 0.000 0.736 252 G HN 0.695 nan 8.290 nan 0.000 0.513 253 E N -0.866 119.348 120.200 0.023 0.000 2.250 253 E HA 0.669 5.019 4.350 -0.000 0.000 0.265 253 E C -0.091 176.556 176.600 0.079 0.000 1.033 253 E CA -0.784 55.652 56.400 0.061 0.000 0.888 253 E CB 2.247 31.991 29.700 0.074 0.000 1.151 253 E HN 0.229 nan 8.360 nan 0.000 0.412 254 V N 1.405 121.395 119.914 0.127 0.000 2.482 254 V HA 0.215 4.335 4.120 -0.000 0.000 0.295 254 V C -0.414 175.807 176.094 0.213 0.000 1.026 254 V CA -0.854 61.542 62.300 0.159 0.000 0.856 254 V CB 1.861 33.808 31.823 0.206 0.000 1.001 254 V HN 0.358 nan 8.190 nan 0.000 0.424 255 V N 3.710 123.732 119.914 0.181 0.000 2.347 255 V HA 0.359 4.479 4.120 -0.000 0.000 0.280 255 V C 0.619 176.825 176.094 0.186 0.000 1.021 255 V CA -0.220 62.184 62.300 0.174 0.000 0.847 255 V CB 1.756 33.678 31.823 0.166 0.000 0.990 255 V HN 0.890 nan 8.190 nan 0.000 0.444 256 S N 4.623 120.448 115.700 0.208 0.000 2.510 256 S HA 0.383 4.853 4.470 -0.000 0.000 0.279 256 S C -0.286 174.366 174.600 0.086 0.000 1.284 256 S CA -0.311 58.020 58.200 0.217 0.000 1.059 256 S CB 0.530 63.836 63.200 0.175 0.000 0.901 256 S HN 0.552 nan 8.310 nan 0.000 0.491 257 V N 5.077 125.030 119.914 0.065 0.000 2.465 257 V HA 0.484 4.604 4.120 -0.000 0.000 0.263 257 V C -0.305 175.769 176.094 -0.034 0.000 0.981 257 V CA -0.525 61.770 62.300 -0.009 0.000 0.838 257 V CB 0.697 32.513 31.823 -0.012 0.000 1.068 257 V HN 0.800 nan 8.190 nan 0.000 0.458 258 S N 1.887 117.550 115.700 -0.062 0.000 2.706 258 S HA 0.441 4.911 4.470 -0.000 0.000 0.270 258 S C 0.407 174.960 174.600 -0.078 0.000 1.163 258 S CA 0.268 58.415 58.200 -0.087 0.000 1.042 258 S CB 1.732 64.814 63.200 -0.196 0.000 1.079 258 S HN 0.808 nan 8.310 nan 0.000 0.474 259 S N 3.180 118.866 115.700 -0.024 0.000 2.701 259 S HA 0.249 4.719 4.470 -0.000 0.000 0.242 259 S C 0.045 174.606 174.600 -0.064 0.000 1.025 259 S CA -0.257 57.932 58.200 -0.018 0.000 1.016 259 S CB -0.136 63.109 63.200 0.075 0.000 0.977 259 S HN 0.768 nan 8.310 nan 0.000 0.546 260 Q N 0.859 120.606 119.800 -0.088 0.000 2.463 260 Q HA -0.177 4.163 4.340 -0.000 0.000 0.299 260 Q C -0.047 175.866 176.000 -0.145 0.000 1.353 260 Q CA 0.878 56.620 55.803 -0.101 0.000 0.828 260 Q CB -1.874 26.816 28.738 -0.081 0.000 1.157 260 Q HN 0.681 nan 8.270 nan 0.000 0.436 261 R N 0.579 120.952 120.500 -0.211 0.000 2.421 261 R HA 0.534 4.874 4.340 -0.000 0.000 0.305 261 R C -0.053 176.067 176.300 -0.301 0.000 1.039 261 R CA 0.833 56.697 56.100 -0.392 0.000 1.003 261 R CB 0.296 30.175 30.300 -0.701 0.000 0.959 261 R HN 0.359 nan 8.270 nan 0.000 0.427 262 A N 0.000 122.655 122.820 -0.275 0.000 2.254 262 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 262 A CA 0.000 51.925 52.037 -0.187 0.000 0.836 262 A CB 0.000 18.919 19.000 -0.135 0.000 0.831 262 A HN 0.000 nan 8.150 nan 0.000 0.486